Services Page

Welcome to the ChemSpider Services Page. On this page you will find a collection of services to provide prediction of appropriate molecular properties. The PhysChem properties prediction has been provided by Advanced Chemistry Development. While all generic services of SMILES and InChi generation have been provided by OpenBabel.

Generic services provided by OpenBabel include:

  • Generation of a SMILES string from a chemical structure
  • Generation of a chemical structure from a SMILES string
  • Generation of an InChI code from a chemical structure
  • Generation of a chemical structure from an InChI code

ACD/Labs services available include access to the following predictions:

Available on ACD/ChemSketch Properties Batch. Definitions are available online.

  • Molecular Weight
  • Molar Refractivity
  • Molar Volume
  • Parachor
  • Index of Refraction
  • Surface Tension
  • Density
  • Dielectric Constant (for hydrocarbons)
  • Polarizability
  • Monoisotopic, nominal mass, and average mass

Available using ACD/LogP Batch. Definitions are available online.

  • logP
  • BCF (Bioconcentration Factor)
  • Koc (Adsorption coefficient)
  • PSA (polar surface area)
  • FRB (freely rotatable bonds)
  • Number of H-bond donors
  • Number of H-bond acceptors.

Available using the ACD/Labs Online Naming Service via their Affiliate Program

 Predicted by ACD/Labs
  • Allows users to determine the chemical name for molecules containing no more than 50 atoms, and no more than 3 rings, with atoms from among only H, C, N, P, O, S, F, Cl, Br, I, Li, Na, and K.